MMsINC Database Search


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MMsINC code: MMs01735949

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1cnc2n(ncc2c1NCc1cccnc1)-c1cc(ccc1)C

InChI:

InChI=1/C18H16N6/c1-13-4-2-6-15(8-13)24-18-16(11-23-24)17(21-12-22-18)20-10-14-5-3-7-19-9-14/h2-9,11-12H,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2013 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -4.14423	SlogP: 3.39742	Reactive groups: 0

Topological Properties
Globularity: 0.0303304	Sterimol/B1: 2.42226	Sterimol/B2: 3.06944	Sterimol/B3: 3.87542
Sterimol/B4: 7.06529	Sterimol/L: 18.5747

Surface and Volume Properties
Accessible surface: 586.124	Positive charged surface: 404.062	Negative charged surface: 176.526	Volume: 308.125
Hydrophobic surface: 487.522	Hydrophilic surface: 98.602

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.