MMsINC Database Search


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MMsINC code: MMs02815072

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O(C)c1ccc(-n2c3ncnc(OCC)c3nc2)cc1N

InChI:

InChI=1/C14H15N5O2/c1-3-21-14-12-13(16-7-17-14)19(8-18-12)9-4-5-11(20-2)10(15)6-9/h4-8H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6056 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -3.64992	SlogP: 1.805	Reactive groups: 0

Topological Properties
Globularity: 0.0293858	Sterimol/B1: 2.77274	Sterimol/B2: 3.38906	Sterimol/B3: 4.03227
Sterimol/B4: 4.73257	Sterimol/L: 17.9084

Surface and Volume Properties
Accessible surface: 528.263	Positive charged surface: 412.175	Negative charged surface: 116.088	Volume: 264.375
Hydrophobic surface: 352.119	Hydrophilic surface: 176.144

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.