MMsINC Database Search


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MMsINC code: MMs00871529

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3NCCO)cc1

InChI:

InChI=1/C14H15N5O2/c1-21-11-4-2-10(3-5-11)19-14-12(8-18-19)13(15-6-7-20)16-9-17-14/h2-5,8-9,20H,6-7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1953 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -3.00839	SlogP: 1.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0159107	Sterimol/B1: 2.58656	Sterimol/B2: 2.8324	Sterimol/B3: 3.86386
Sterimol/B4: 5.04518	Sterimol/L: 18.0077

Surface and Volume Properties
Accessible surface: 533.531	Positive charged surface: 403.13	Negative charged surface: 124.35	Volume: 267
Hydrophobic surface: 388.913	Hydrophilic surface: 144.618

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.