MMsINC Database Search


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MMsINC code: MMs02669875

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

[nH]1c2ncnc(NCc3ccc(cc3)-c3ccccc3)c2nc1

InChI:

InChI=1/C18H15N5/c1-2-4-14(5-3-1)15-8-6-13(7-9-15)10-19-17-16-18(21-11-20-16)23-12-22-17/h1-9,11-12H,10H2,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8959 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.77394	SlogP: 3.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0637213	Sterimol/B1: 3.62608	Sterimol/B2: 3.62855	Sterimol/B3: 4.4324
Sterimol/B4: 5.0333	Sterimol/L: 17.9814

Surface and Volume Properties
Accessible surface: 562.337	Positive charged surface: 359.225	Negative charged surface: 192.041	Volume: 296.5
Hydrophobic surface: 428.983	Hydrophilic surface: 133.354

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.