MMsINC Database Search


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MMsINC code: MMs03168977

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

[nH]1c2ncnc(N)c2nc1-c1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C17H13N5/c18-15-14-17(20-10-19-15)22-16(21-14)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2929 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -6.61612	SlogP: 3.2691	Reactive groups: 0

Topological Properties
Globularity: 5.40564e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10568	Sterimol/B3: 3.01003
Sterimol/B4: 7.58406	Sterimol/L: 16.6575

Surface and Volume Properties
Accessible surface: 526.917	Positive charged surface: 312.161	Negative charged surface: 203.685	Volume: 274.25
Hydrophobic surface: 354.537	Hydrophilic surface: 172.38

Pharmacophoric Properties
Hydrogen bond donors: 4	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.