MMsINC Database Search


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MMsINC code: MMs03349602

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O(C)c1ncc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

InChI=1/C19H15N5O/c1-25-17-9-8-14(12-21-17)22-19-15-6-2-3-7-16(15)23-18(24-19)13-5-4-10-20-11-13/h2-12H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0739 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.59702	SlogP: 3.839	Reactive groups: 0

Topological Properties
Globularity: 0.0198014	Sterimol/B1: 2.54871	Sterimol/B2: 3.33212	Sterimol/B3: 6.12209
Sterimol/B4: 7.80406	Sterimol/L: 15.8083

Surface and Volume Properties
Accessible surface: 564.896	Positive charged surface: 392.434	Negative charged surface: 163.614	Volume: 312.625
Hydrophobic surface: 481.281	Hydrophilic surface: 83.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.