MMsINC Database Search


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MMsINC code: MMs01730434

Type: Neutral
Formula: C₁₅H₁₇N₅O₃

SMILES:

O=C(N\N=C(/C)\c1ccc([N+](=O)[O-])cc1)Cn1nc(cc1C)C

InChI:

InChI=1/C15H17N5O3/c1-10-8-11(2)19(18-10)9-15(21)17-16-12(3)13-4-6-14(7-5-13)20(22)23/h4-8H,9H2,1-3H3,(H,17,21)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.729 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -3.61781	SlogP: 2.21494	Reactive groups: 0

Topological Properties
Globularity: 0.0601373	Sterimol/B1: 2.33362	Sterimol/B2: 3.1126	Sterimol/B3: 5.75912
Sterimol/B4: 6.41608	Sterimol/L: 18.5931

Surface and Volume Properties
Accessible surface: 585.122	Positive charged surface: 312.97	Negative charged surface: 272.152	Volume: 292.25
Hydrophobic surface: 427.363	Hydrophilic surface: 157.759

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.