MMsINC Database Search


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MMsINC code: MMs01745669

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

O(C)c1cc2[nH]c3c(N=CN(\N=C\c4ccncc4)C3=O)c2cc1

InChI:

InChI=1/C17H13N5O2/c1-24-12-2-3-13-14(8-12)21-16-15(13)19-10-22(17(16)23)20-9-11-4-6-18-7-5-11/h2-10,21H,1H3/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6808 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -3.22394	SlogP: 2.7212	Reactive groups: 0

Topological Properties
Globularity: 0.00199841	Sterimol/B1: 2.35901	Sterimol/B2: 2.39053	Sterimol/B3: 3.44735
Sterimol/B4: 4.56305	Sterimol/L: 19.7823

Surface and Volume Properties
Accessible surface: 559.632	Positive charged surface: 379.632	Negative charged surface: 173.748	Volume: 291
Hydrophobic surface: 401.082	Hydrophilic surface: 158.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.