MMsINC Database Search


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MMsINC code: MMs03018324

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1NC(=Nc2[nH]c(cc12)CCc1ccc(cc1)C)N

InChI:

InChI=1/C15H16N4O/c1-9-2-4-10(5-3-9)6-7-11-8-12-13(17-11)18-15(16)19-14(12)20/h2-5,8H,6-7H2,1H3,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3902 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.38438	SlogP: 1.79786	Reactive groups: 0

Topological Properties
Globularity: 0.0154408	Sterimol/B1: 2.62509	Sterimol/B2: 2.87525	Sterimol/B3: 3.54988
Sterimol/B4: 4.63547	Sterimol/L: 17.6314

Surface and Volume Properties
Accessible surface: 521.978	Positive charged surface: 324.944	Negative charged surface: 197.034	Volume: 259
Hydrophobic surface: 325.751	Hydrophilic surface: 196.227

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.