MMsINC Database Search


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MMsINC code: MMs02814413

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(N)c1c2cccnc2n(c1)C1CCCCC1

InChI:

InChI=1/C14H17N3O/c15-13(18)12-9-17(10-5-2-1-3-6-10)14-11(12)7-4-8-16-14/h4,7-10H,1-3,5-6H2,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3027 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.74353	SlogP: 2.7359	Reactive groups: 0

Topological Properties
Globularity: 0.105563	Sterimol/B1: 3.23397	Sterimol/B2: 3.62294	Sterimol/B3: 3.62544
Sterimol/B4: 7.95628	Sterimol/L: 12.6633

Surface and Volume Properties
Accessible surface: 469.101	Positive charged surface: 327.456	Negative charged surface: 134.986	Volume: 240.875
Hydrophobic surface: 347.771	Hydrophilic surface: 121.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.