MMsINC Database Search


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MMsINC code: MMs01744583

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

O(C)c1cc2c3ncnc(NCc4ncccc4)c3[nH]c2cc1

InChI:

InChI=1/C17H15N5O/c1-23-12-5-6-14-13(8-12)15-16(22-14)17(21-10-20-15)19-9-11-4-2-3-7-18-11/h2-8,10,22H,9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.422 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -3.2139	SlogP: 3.3932	Reactive groups: 0

Topological Properties
Globularity: 0.028771	Sterimol/B1: 3.14392	Sterimol/B2: 3.43315	Sterimol/B3: 3.80314
Sterimol/B4: 7.00296	Sterimol/L: 18.2554

Surface and Volume Properties
Accessible surface: 566.403	Positive charged surface: 395.318	Negative charged surface: 164.575	Volume: 290.625
Hydrophobic surface: 438.751	Hydrophilic surface: 127.652

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