MMsINC Database Search


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MMsINC code: MMs01891667

Type: Neutral
Formula: C₁₆H₁₃N₅O

SMILES:

O=C1N=C2N(c3c1cccc3)C(N=C(N2)N)c1ccccc1

InChI:

InChI=1/C16H13N5O/c17-15-18-13(10-6-2-1-3-7-10)21-12-9-5-4-8-11(12)14(22)19-16(21)20-15/h1-9,13H,(H3,17,18,19,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1779 kcal/mol

Physical Properties
Molecular Weight: 291.314 g/mol	logS: -4.15344	SlogP: 1.715	Reactive groups: 0

Topological Properties
Globularity: 0.1984	Sterimol/B1: 2.24202	Sterimol/B2: 3.13336	Sterimol/B3: 4.59339
Sterimol/B4: 8.09108	Sterimol/L: 12.8666

Surface and Volume Properties
Accessible surface: 489.692	Positive charged surface: 278.445	Negative charged surface: 211.246	Volume: 265.875
Hydrophobic surface: 311.228	Hydrophilic surface: 178.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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.