MMsINC Database Search


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MMsINC code: MMs00399700

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(C)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccncc1

InChI:

InChI=1/C18H16N4O/c1-11-16(12(2)23)17(13-7-9-19-10-8-13)22-15-6-4-3-5-14(15)21-18(22)20-11/h3-10,17H,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3531 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.68242	SlogP: 3.4047	Reactive groups: 1

Topological Properties
Globularity: 0.280827	Sterimol/B1: 2.55335	Sterimol/B2: 4.41099	Sterimol/B3: 4.89789
Sterimol/B4: 8.60145	Sterimol/L: 12.8413

Surface and Volume Properties
Accessible surface: 521.5	Positive charged surface: 328.914	Negative charged surface: 192.585	Volume: 291.375
Hydrophobic surface: 422.509	Hydrophilic surface: 98.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.