MMsINC Database Search


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MMsINC code: MMs02118875

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

O=C(NN)c1cnc(nc1-c1ccncc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H15N5O/c1-11-2-4-13(5-3-11)16-20-10-14(17(23)22-18)15(21-16)12-6-8-19-9-7-12/h2-10H,18H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.896 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -4.81641	SlogP: 2.11752	Reactive groups: 0

Topological Properties
Globularity: 0.0283562	Sterimol/B1: 3.09661	Sterimol/B2: 3.18125	Sterimol/B3: 5.33447
Sterimol/B4: 5.5951	Sterimol/L: 15.6127

Surface and Volume Properties
Accessible surface: 549.119	Positive charged surface: 372.227	Negative charged surface: 168.919	Volume: 290.875
Hydrophobic surface: 398.076	Hydrophilic surface: 151.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.