MMsINC Database Search


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MMsINC code: MMs00994341

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1CN(CC=C)C(N)=C1c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C15H16N4O/c1-3-6-19-8-12(20)13(14(19)16)15-17-10-5-4-9(2)7-11(10)18-15/h3-5,7H,1,6,8,16H2,2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7541 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.28647	SlogP: 1.56932	Reactive groups: 1

Topological Properties
Globularity: 0.0265822	Sterimol/B1: 3.01605	Sterimol/B2: 3.22996	Sterimol/B3: 4.3227
Sterimol/B4: 4.69129	Sterimol/L: 16.8103

Surface and Volume Properties
Accessible surface: 516.183	Positive charged surface: 336.103	Negative charged surface: 180.08	Volume: 263.25
Hydrophobic surface: 334.172	Hydrophilic surface: 182.011

Pharmacophoric Properties
Hydrogen bond donors: 3	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.