MMsINC Database Search


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MMsINC code: MMs03237746

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O=C(N\N=C\c1ccc(N(C)C)cc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C18H20N6O/c1-23(2)14-8-6-13(7-9-14)12-19-22-18(25)16-11-15(20-21-16)17-5-4-10-24(17)3/h4-12H,1-3H3,(H,20,21)(H,22,25)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.849 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -2.75573	SlogP: 2.6043	Reactive groups: 0

Topological Properties
Globularity: 0.0032468	Sterimol/B1: 2.25169	Sterimol/B2: 2.52197	Sterimol/B3: 2.72437
Sterimol/B4: 6.44182	Sterimol/L: 21.8702

Surface and Volume Properties
Accessible surface: 631.967	Positive charged surface: 424.348	Negative charged surface: 207.619	Volume: 330.5
Hydrophobic surface: 468.893	Hydrophilic surface: 163.074

Pharmacophoric Properties
Hydrogen bond donors: 3	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.