MMsINC Database Search


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MMsINC code: MMs00376089

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O=C(N\N=C\C(C)c1ccccc1)Cn1nc(nn1)-c1ccccc1

InChI:

InChI=1/C18H18N6O/c1-14(15-8-4-2-5-9-15)12-19-20-17(25)13-24-22-18(21-23-24)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,20,25)/b19-12+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.102 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -4.35808	SlogP: 2.5122	Reactive groups: 0

Topological Properties
Globularity: 0.0495055	Sterimol/B1: 2.16414	Sterimol/B2: 3.66412	Sterimol/B3: 4.35231
Sterimol/B4: 6.68424	Sterimol/L: 20.4059

Surface and Volume Properties
Accessible surface: 643.77	Positive charged surface: 359.482	Negative charged surface: 284.288	Volume: 323.75
Hydrophobic surface: 485.955	Hydrophilic surface: 157.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.