MMsINC Database Search


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MMsINC code: MMs00033587

Type: Neutral
Formula: C₁₈H₁₇N₅O₃

SMILES:

O=C1N2C(CN(CC2)C(=O)c2nccnc2)C(=O)NC1c1ccccc1

InChI:

InChI=1/C18H17N5O3/c24-16-14-11-22(17(25)13-10-19-6-7-20-13)8-9-23(14)18(26)15(21-16)12-4-2-1-3-5-12/h1-7,10,14-15H,8-9,11H2,(H,21,24)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.112 kcal/mol

Physical Properties
Molecular Weight: 351.366 g/mol	logS: -1.36639	SlogP: 0.0962	Reactive groups: 0

Topological Properties
Globularity: 0.0796922	Sterimol/B1: 3.30143	Sterimol/B2: 3.93996	Sterimol/B3: 4.28765
Sterimol/B4: 5.5614	Sterimol/L: 16.6608

Surface and Volume Properties
Accessible surface: 562.211	Positive charged surface: 396.819	Negative charged surface: 165.392	Volume: 313.75
Hydrophobic surface: 424.251	Hydrophilic surface: 137.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.