MMsINC Database Search


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MMsINC code: MMs01724928

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1Nc2c(n(nc2C)CC)C(=NC1)c1ccccc1

InChI:

InChI=1/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5567 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.02696	SlogP: 2.26732	Reactive groups: 0

Topological Properties
Globularity: 0.137966	Sterimol/B1: 2.41915	Sterimol/B2: 3.40506	Sterimol/B3: 4.07385
Sterimol/B4: 7.79459	Sterimol/L: 12.9348

Surface and Volume Properties
Accessible surface: 482.006	Positive charged surface: 316.394	Negative charged surface: 165.612	Volume: 258.25
Hydrophobic surface: 372.847	Hydrophilic surface: 109.159

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.