MMsINC Database Search


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MMsINC code: MMs02039049

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)NCC)C

InChI:

InChI=1/C16H17N5O3/c1-3-17-15-18-13-12(14(23)19-16(24)20(13)2)21(15)9-11(22)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,17,18)(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.36089 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.61898	SlogP: 1.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0824876	Sterimol/B1: 2.3431	Sterimol/B2: 3.41984	Sterimol/B3: 3.96006
Sterimol/B4: 10.3155	Sterimol/L: 15.5784

Surface and Volume Properties
Accessible surface: 573.213	Positive charged surface: 378.272	Negative charged surface: 194.94	Volume: 301
Hydrophobic surface: 377.346	Hydrophilic surface: 195.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.