MMsINC Database Search


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MMsINC code: MMs03014817

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(N\N=C\c1ccncc1)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C17H17N5O/c1-3-22-12(2)20-15-10-14(4-5-16(15)22)17(23)21-19-11-13-6-8-18-9-7-13/h4-11H,3H2,1-2H3,(H,21,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4487 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.91322	SlogP: 2.78992	Reactive groups: 0

Topological Properties
Globularity: 0.0104334	Sterimol/B1: 2.07367	Sterimol/B2: 2.35962	Sterimol/B3: 3.56208
Sterimol/B4: 5.95053	Sterimol/L: 18.6435

Surface and Volume Properties
Accessible surface: 576.154	Positive charged surface: 381.321	Negative charged surface: 194.833	Volume: 298.25
Hydrophobic surface: 434.964	Hydrophilic surface: 141.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.