MMsINC Database Search


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MMsINC code: MMs00136814

Type: Neutral
Formula: C₁₂H₁₇N₅O

SMILES:

O=C(Nc1cc2nnn(c2cc1)C)N(CC)CC

InChI:

InChI=1/C12H17N5O/c1-4-17(5-2)12(18)13-9-6-7-11-10(8-9)14-15-16(11)3/h6-8H,4-5H2,1-3H3,(H,13,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4404 kcal/mol

Physical Properties
Molecular Weight: 247.302 g/mol	logS: -1.64241	SlogP: 2.2012	Reactive groups: 0

Topological Properties
Globularity: 0.0732617	Sterimol/B1: 2.36238	Sterimol/B2: 2.49697	Sterimol/B3: 4.30172
Sterimol/B4: 6.13269	Sterimol/L: 14.5657

Surface and Volume Properties
Accessible surface: 482.881	Positive charged surface: 318.485	Negative charged surface: 164.396	Volume: 240.75
Hydrophobic surface: 351.066	Hydrophilic surface: 131.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.