MMsINC Database Search


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MMsINC code: MMs02328581

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C(N1Cc2c(ncnc2N)C1C)c1ccccc1

InChI:

InChI=1/C14H14N4O/c1-9-12-11(13(15)17-8-16-12)7-18(9)14(19)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H2,15,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0664 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -2.73045	SlogP: 2.1377	Reactive groups: 0

Topological Properties
Globularity: 0.0310997	Sterimol/B1: 2.18677	Sterimol/B2: 2.44944	Sterimol/B3: 3.5701
Sterimol/B4: 7.70714	Sterimol/L: 14.3294

Surface and Volume Properties
Accessible surface: 464.977	Positive charged surface: 301.933	Negative charged surface: 163.044	Volume: 242
Hydrophobic surface: 283.749	Hydrophilic surface: 181.228

Pharmacophoric Properties
Hydrogen bond donors: 1	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.