MMsINC Database Search


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MMsINC code: MMs00119810

Type: Neutral
Formula: C₁₁H₁₃N₅O

SMILES:

O(C)c1ccc(cc1)CNc1nc(ncn1)N

InChI:

InChI=1/C11H13N5O/c1-17-9-4-2-8(3-5-9)6-13-11-15-7-14-10(12)16-11/h2-5,7H,6H2,1H3,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.7924 kcal/mol

Physical Properties
Molecular Weight: 231.259 g/mol	logS: -2.9893	SlogP: 1.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0647392	Sterimol/B1: 3.08558	Sterimol/B2: 3.11715	Sterimol/B3: 4.24289
Sterimol/B4: 4.59951	Sterimol/L: 16.0218

Surface and Volume Properties
Accessible surface: 470.324	Positive charged surface: 352.824	Negative charged surface: 117.5	Volume: 218.875
Hydrophobic surface: 272.971	Hydrophilic surface: 197.353

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.