MMsINC Database Search


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MMsINC code: MMs02219998

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C1N(c2nc(ncc2N=C1C)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15N5O/c1-13-18(25)24(15-10-6-3-7-11-15)17-16(21-13)12-20-19(23-17)22-14-8-4-2-5-9-14/h2-12H,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.729 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -5.35286	SlogP: 3.9909	Reactive groups: 0

Topological Properties
Globularity: 0.0560126	Sterimol/B1: 2.38465	Sterimol/B2: 3.25584	Sterimol/B3: 3.77357
Sterimol/B4: 10.0007	Sterimol/L: 14.9991

Surface and Volume Properties
Accessible surface: 576.914	Positive charged surface: 360.667	Negative charged surface: 216.248	Volume: 311.375
Hydrophobic surface: 488.753	Hydrophilic surface: 88.161

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.