MMsINC Database Search


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MMsINC code: MMs01752478

Type: Neutral
Formula: C₁₈H₁₅N₇O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C18H15N7O/c1-12-2-4-14(5-3-12)25-17-15(10-22-25)16(20-11-21-17)23-24-18(26)13-6-8-19-9-7-13/h2-11H,1H3,(H,24,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.782 kcal/mol

Physical Properties
Molecular Weight: 345.366 g/mol	logS: -4.24715	SlogP: 2.27582	Reactive groups: 0

Topological Properties
Globularity: 0.006892	Sterimol/B1: 2.57859	Sterimol/B2: 2.76807	Sterimol/B3: 3.79982
Sterimol/B4: 5.08363	Sterimol/L: 20.6104

Surface and Volume Properties
Accessible surface: 608.11	Positive charged surface: 397.491	Negative charged surface: 204.649	Volume: 318.125
Hydrophobic surface: 461.982	Hydrophilic surface: 146.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.