MMsINC Database Search


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MMsINC code: MMs00268148

Type: Neutral
Formula: C₁₃H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C(C)C)NCCC)C

InChI:

InChI=1/C13H21N5O2/c1-6-7-14-12-15-10-9(18(12)8(2)3)11(19)17(5)13(20)16(10)4/h8H,6-7H2,1-5H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.6094 kcal/mol

Physical Properties
Molecular Weight: 279.344 g/mol	logS: -2.26993	SlogP: 2.0232	Reactive groups: 0

Topological Properties
Globularity: 0.0599335	Sterimol/B1: 3.61966	Sterimol/B2: 3.62879	Sterimol/B3: 3.66511
Sterimol/B4: 7.0296	Sterimol/L: 15.1941

Surface and Volume Properties
Accessible surface: 528.193	Positive charged surface: 411.789	Negative charged surface: 116.404	Volume: 275
Hydrophobic surface: 369.398	Hydrophilic surface: 158.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.