MMsINC Database Search


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MMsINC code: MMs00126186

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O(CCn1c2ncnc(N)c2nc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15N5O/c1-10-2-4-11(5-3-10)20-7-6-19-9-18-12-13(15)16-8-17-14(12)19/h2-5,8-9H,6-7H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8114 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.71673	SlogP: 2.06232	Reactive groups: 0

Topological Properties
Globularity: 0.0690334	Sterimol/B1: 2.16735	Sterimol/B2: 3.19382	Sterimol/B3: 4.78
Sterimol/B4: 5.63129	Sterimol/L: 16.567

Surface and Volume Properties
Accessible surface: 520.628	Positive charged surface: 371.101	Negative charged surface: 149.527	Volume: 257.25
Hydrophobic surface: 359.523	Hydrophilic surface: 161.105

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.