MMsINC Database Search


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MMsINC code: MMs02818864

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O(C(=O)c1ccc(\N=C\c2cnc(nc2N)N)cc1)CC

InChI:

InChI=1/C14H15N5O2/c1-2-21-13(20)9-3-5-11(6-4-9)17-7-10-8-18-14(16)19-12(10)15/h3-8H,2H2,1H3,(H4,15,16,18,19)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3382 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -3.27618	SlogP: 1.5683	Reactive groups: 0

Topological Properties
Globularity: 0.0192164	Sterimol/B1: 2.46645	Sterimol/B2: 2.53057	Sterimol/B3: 3.26498
Sterimol/B4: 5.64267	Sterimol/L: 19.1093

Surface and Volume Properties
Accessible surface: 542.978	Positive charged surface: 383.211	Negative charged surface: 159.767	Volume: 266.125
Hydrophobic surface: 299.028	Hydrophilic surface: 243.95

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.