MMsINC Database Search


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MMsINC code: MMs01741680

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H17N5O2/c25-19(15-6-3-11-26-15)24-9-7-23(8-10-24)18-17-16(20-12-21-18)13-4-1-2-5-14(13)22-17/h1-6,11-12,22H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.829 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.36668	SlogP: 2.6665	Reactive groups: 0

Topological Properties
Globularity: 0.048521	Sterimol/B1: 2.933	Sterimol/B2: 3.84363	Sterimol/B3: 3.98776
Sterimol/B4: 7.02208	Sterimol/L: 16.8548

Surface and Volume Properties
Accessible surface: 589.259	Positive charged surface: 371.992	Negative charged surface: 211.429	Volume: 319.125
Hydrophobic surface: 462.701	Hydrophilic surface: 126.558

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.