MMsINC Database Search


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MMsINC code: MMs02115252

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C1NC=C(C=C1)c1nc2cc(C)c(cc2n1C)C

InChI:

InChI=1/C15H15N3O/c1-9-6-12-13(7-10(9)2)18(3)15(17-12)11-4-5-14(19)16-8-11/h4-8H,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9496 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.5612	SlogP: 2.57624	Reactive groups: 0

Topological Properties
Globularity: 0.0405842	Sterimol/B1: 2.53569	Sterimol/B2: 2.75431	Sterimol/B3: 3.20668
Sterimol/B4: 5.83497	Sterimol/L: 15.2182

Surface and Volume Properties
Accessible surface: 479.011	Positive charged surface: 290.82	Negative charged surface: 188.191	Volume: 250.25
Hydrophobic surface: 376.505	Hydrophilic surface: 102.506

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