MMsINC Database Search


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MMsINC code: MMs01010153

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O=C1N(CCC)C(c2c1[nH]nc2C)c1ncccc1

InChI:

InChI=1/C14H16N4O/c1-3-8-18-13(10-6-4-5-7-15-10)11-9(2)16-17-12(11)14(18)19/h4-7,13H,3,8H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3619 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -1.64143	SlogP: 2.16382	Reactive groups: 0

Topological Properties
Globularity: 0.200448	Sterimol/B1: 2.67387	Sterimol/B2: 4.86122	Sterimol/B3: 5.46292
Sterimol/B4: 5.73471	Sterimol/L: 12.3541

Surface and Volume Properties
Accessible surface: 481.491	Positive charged surface: 315.393	Negative charged surface: 166.098	Volume: 249.625
Hydrophobic surface: 347.031	Hydrophilic surface: 134.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.