MMsINC Database Search


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MMsINC code: MMs01645059

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

O=C(N\N=C(\Cc1[nH]ccn1)/c1ccccc1)c1ccncc1

InChI:

InChI=1/C17H15N5O/c23-17(14-6-8-18-9-7-14)22-21-15(12-16-19-10-11-20-16)13-4-2-1-3-5-13/h1-11H,12H2,(H,19,20)(H,22,23)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.731 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -2.84422	SlogP: 2.18147	Reactive groups: 0

Topological Properties
Globularity: 0.0662345	Sterimol/B1: 3.13686	Sterimol/B2: 3.28494	Sterimol/B3: 3.73598
Sterimol/B4: 7.79189	Sterimol/L: 15.87

Surface and Volume Properties
Accessible surface: 556.36	Positive charged surface: 356.897	Negative charged surface: 199.463	Volume: 293
Hydrophobic surface: 437.531	Hydrophilic surface: 118.829

Pharmacophoric Properties
Hydrogen bond donors: 3	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.